1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 855236
• Molecular Formular: C24H38N4O
• Molecular Mass: 398.58472
• Monoisotopic Mass: 398.30456186
• SMILES: N1(C2CCN(CC2)C(CCC(=C)C)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)6-7-20(3)27-15-10-23(11-16-27)28-13-8-22(9-14-28)24(29)26-18-21-5-4-12-25-17-21/h4-5,12,17,20,22-23H,1,6-11,13-16,18H2,2-3H3,(H,26,29)
• InChIKey: RIQFAJAAVDRRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-(1,4-dimethyl-4-penten-1-yl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4232275
• LogD (pH = 7.4): -0.957235
• Log P: 2.3380363
• Molar Refractivity: 120.2152 cm^3
• Polarizability: 46.998814 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.08
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8